MMsINC Database Search


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MMsINC code: MMs03465781

Type: Ionized
Formula: C₉H₉N₂O₃-

SMILES:

O=C([O-])c1ccc(cc1)CN(N=O)C

InChI:

InChI=1/C9H10N2O3/c1-11(10-14)6-7-2-4-8(5-3-7)9(12)13/h2-5H,6H2,1H3,(H,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.3479 kcal/mol

Physical Properties
Molecular Weight: 193.182 g/mol	logS: -1.78858	SlogP: 0.4297	Reactive groups: 0

Topological Properties
Globularity: 0.119921	Sterimol/B1: 2.1462	Sterimol/B2: 2.74691	Sterimol/B3: 4.19903
Sterimol/B4: 4.59974	Sterimol/L: 11.8912

Surface and Volume Properties
Accessible surface: 374.714	Positive charged surface: 189.194	Negative charged surface: 185.52	Volume: 177.5
Hydrophobic surface: 272.871	Hydrophilic surface: 101.843

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs03465780
PUBCHEM-ZINC05965741